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Combustion Pathway Prediction from First Principles

Summary

Using metadynamics-accelerated high-temperature ab initio molecular dynamics, we wish to explore combustion reactions pathways. The goal is the computational prediction of dominating combustion reaction pathways from first principles. This methodology is useful both for the advancement of human knowledge as well as for guiding the development of new commercial combustion products and manufacturing methods.

Goals

computational prediction of dominating combustion reaction pathways

development of new commercial combustion products and manufacturing methods

Develop a procedure to automatically reduce the complexity of extended

kinetic reaction network employing biased MD and AIMD.

Methods

metadynamics-accelerated high-temperature ab initio molecular dynamics